5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid

C28H34N2O5S2 — CID 59162616

About 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid

5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 59162616) has the molecular formula C28H34N2O5S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 59162616
• Molecular Formula: C28H34N2O5S2
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.19
• IUPAC Name: 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid
• SMILES: CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)s2)c1
• InChI: InChI=1S/C28H34N2O5S2/c1-28(2,16-19-13-20-7-4-5-8-21(20)14-19)29-17-23(31)18-30(3)37(34,35)24-10-6-9-22(15-24)25-11-12-26(36-25)27(32)33/h4-12,15,19,23,29,31H,13-14,16-18H2,1-3H3,(H,32,33)/t23-/m1/s1
• InChIKey: JBRTTZKHWHPTEW-HSZRJFAPSA-N
• XLogP: 4.27
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid (CID 59162616) is 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)S(=O)(=O)c1cccc(-c2ccc(C(=O)O)s2)c1.

What is the InChIKey of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid?

The InChIKey is JBRTTZKHWHPTEW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34N2O5S2/c1-28(2,16-19-13-20-7-4-5-8-21(20)14-19)29-17-23(31)18-30(3)37(34,35)24-10-6-9-22(15-24)25-11-12-26(36-25)27(32)33/h4-12,15,19,23,29,31H,13-14,16-18H2,1-3H3,(H,32,33)/t23-/m1/s1.

What are the key properties of 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid?

5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 542.72 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59162616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).